1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole

C16H20ClN3 — CID 67727006

IUPAC1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole
SMILESCC(C(=Cn1cncn1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-12(13-5-7-14(17)8-6-13)15(16(2,3)4)9-20-11-18-10-19-20/h5-12H,1-4H3
InChIKeyYTKZOOKQTKVZHD-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.62
Rot. Bonds3

About 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole

1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole (PubChem CID 67727006) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole
PubChem CID67727006
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole
SMILESCC(C(=Cn1cncn1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-12(13-5-7-14(17)8-6-13)15(16(2,3)4)9-20-11-18-10-19-20/h5-12H,1-4H3
InChIKeyYTKZOOKQTKVZHD-UHFFFAOYSA-N
XLogP4.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole (CID 67727006) is 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole is CC(C(=Cn1cncn1)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
The InChIKey is YTKZOOKQTKVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-12(13-5-7-14(17)8-6-13)15(16(2,3)4)9-20-11-18-10-19-20/h5-12H,1-4H3.
What are the key properties of 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole?
1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 67727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).